# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xx-gs-40-rt
_database_code_depnum_ccdc_archive 'CCDC 2194163'
loop_
_audit_author_name
_audit_author_address
'Gurdeep Singh'
;Indian institute of Science Education and Research Mohali
India
;
_audit_update_record             
;
2022-08-02 deposited with the CCDC.	2023-02-28 downloaded from the CCDC.
;
_audit_creation_date             2022-07-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H42 F N2 O'
_chemical_formula_sum            'C45 H43 F N2 O'
_chemical_formula_weight         646.81
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7970(5)
_cell_length_b                   11.7144(5)
_cell_length_c                   17.2757(7)
_cell_angle_alpha                109.155(4)
_cell_angle_beta                 106.362(4)
_cell_angle_gamma                90.359(4)
_cell_volume                     1968.69(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6391
_cell_measurement_temperature    298.01(1)
_cell_measurement_theta_max      27.4790
_cell_measurement_theta_min      2.6340
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.993
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29730
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         32.741
_diffrn_reflns_theta_min         2.558
_diffrn_ambient_temperature      298.01(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 119.00   0.50   10.00    --   29.89  54.00  60.00  376
  2  ω    -69.00 119.00   0.50   10.00    --   29.89  54.00-150.00  376
  3  ω    -69.00 119.00   0.50   10.00    --   29.89  54.00 120.00  376
  4  ω    -68.00 -39.00   0.50   10.00    --   29.89  54.00  60.00   58
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0205883000
_diffrn_orient_matrix_UB_12      -0.0334779000
_diffrn_orient_matrix_UB_13      -0.0447048000
_diffrn_orient_matrix_UB_21      -0.0202470000
_diffrn_orient_matrix_UB_22      0.0533111000
_diffrn_orient_matrix_UB_23      -0.0084922000
_diffrn_orient_matrix_UB_31      0.0625359000
_diffrn_orient_matrix_UB_32      0.0139781000
_diffrn_orient_matrix_UB_33      -0.0023880000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6503
_reflns_number_total             13262
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         13262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1393
_refine_ls_R_factor_gt           0.0804
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1312P)²+0.2017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2270
_refine_ls_wR_factor_ref         0.2817
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C9(H9), C7(H7), C21(H21), C35(H35), C29(H29), C18(H18), C46(H46),
 C20(H20), C39(H39), C32(H32), C19(H19), C30(H30), C37(H37), C38(H38), C36(H36),
  C45(H45), C42(H42), C44(H44), C43(H43)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C5(H5A,H5B,H5C),
 C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.13757(17) 0.73284(15) 0.52170(11) 0.0478(4) Uani 1 1 d . . . . .
O1 O 0.51833(17) 0.38814(17) 0.84429(12) 0.0718(5) Uani 1 1 d . . . . .
F1 F 0.88321(17) 1.12815(18) 0.99658(12) 0.1015(6) Uani 1 1 d . . . . .
N2 N 0.47103(17) 1.03034(16) 0.77334(11) 0.0516(4) Uani 1 1 d . . . . .
H2 H 0.4358 1.0972 0.7840 0.062 Uiso 1 1 calc R U . . .
C16 C 0.33533(19) 0.69060(17) 0.58846(12) 0.0431(4) Uani 1 1 d . . . . .
C9 C 0.58458(19) 0.55189(18) 0.71244(13) 0.0454(4) Uani 1 1 d . . . . .
H9 H 0.6475 0.5586 0.6864 0.054 Uiso 1 1 calc R U . . .
C26 C 0.41671(19) 0.92337(18) 0.70624(13) 0.0441(4) Uani 1 1 d . . . . .
C24 C 0.25668(19) 0.78152(18) 0.58463(12) 0.0432(4) Uani 1 1 d . . . . .
C28 C 0.6136(2) 0.8916(2) 0.78214(14) 0.0489(5) Uani 1 1 d . . . . .
C8 C 0.47929(19) 0.61881(17) 0.70194(12) 0.0428(4) Uani 1 1 d . . . . .
C15 C 0.46887(19) 0.70547(18) 0.65095(13) 0.0443(4) Uani 1 1 d . . . . .
H15 H 0.5317 0.6872 0.6184 0.053 Uiso 1 1 calc R U . . .
C27 C 0.49986(19) 0.83613(18) 0.70983(13) 0.0443(4) Uani 1 1 d . . . . .
C7 C 0.38629(19) 0.60827(18) 0.74118(12) 0.0443(4) Uani 1 1 d . . . . .
H7 H 0.3160 0.6534 0.7346 0.053 Uiso 1 1 calc R U . . .
C2 C 0.39308(19) 0.53340(18) 0.78982(12) 0.0431(4) Uani 1 1 d . . . . .
C10 C 0.59944(19) 0.47503(18) 0.76056(13) 0.0438(4) Uani 1 1 d . . . . .
C17 C 0.2644(2) 0.57972(18) 0.52443(12) 0.0456(4) Uani 1 1 d . . . . .
C25 C 0.28856(19) 0.91551(17) 0.63933(13) 0.0432(4) Uani 1 1 d . . . . .
C40 C 0.3095(2) 0.99301(18) 0.58569(13) 0.0470(4) Uani 1 1 d . . . . .
C1 C 0.50109(19) 0.46620(18) 0.79844(13) 0.0449(4) Uani 1 1 d . . . . .
C22 C 0.1419(2) 0.60917(18) 0.48488(13) 0.0470(5) Uani 1 1 d . . . . .
C3 C 0.2832(2) 0.5222(2) 0.82965(13) 0.0488(5) Uani 1 1 d . . . . .
C41 C 0.1804(2) 0.95609(19) 0.68253(14) 0.0482(5) Uani 1 1 d . . . . .
C11 C 0.7197(2) 0.4049(2) 0.77311(15) 0.0534(5) Uani 1 1 d . . . . .
C33 C 0.5906(2) 1.0124(2) 0.82026(14) 0.0507(5) Uani 1 1 d . . . . .
C21 C 0.0464(2) 0.5218(2) 0.42125(14) 0.0566(5) Uani 1 1 d . . . . .
H21 H -0.0349 0.5421 0.3968 0.068 Uiso 1 1 calc R U . . .
C35 C 0.3145(2) 0.9401(2) 0.50205(15) 0.0559(5) Uani 1 1 d . . . . .
H35 H 0.2998 0.8560 0.4760 0.067 Uiso 1 1 calc R U . . .
C29 C 0.7318(2) 0.8531(2) 0.81817(16) 0.0587(6) Uani 1 1 d . . . . .
H29 H 0.7503 0.7743 0.7936 0.070 Uiso 1 1 calc R U . . .
C18 C 0.2924(2) 0.4593(2) 0.49699(15) 0.0563(5) Uani 1 1 d . . . . .
H18 H 0.3726 0.4374 0.5218 0.068 Uiso 1 1 calc R U . . .
C46 C 0.1611(2) 0.9001(2) 0.73808(16) 0.0626(6) Uani 1 1 d . . . . .
H46 H 0.2178 0.8458 0.7525 0.075 Uiso 1 1 calc R U . . .
C20 C 0.0769(3) 0.4041(2) 0.39589(16) 0.0647(6) Uani 1 1 d . . . . .
H20 H 0.0147 0.3437 0.3535 0.078 Uiso 1 1 calc R U . . .
C39 C 0.3339(3) 1.1192(2) 0.62221(16) 0.0620(6) Uani 1 1 d . . . . .
H39 H 0.3327 1.1573 0.6784 0.074 Uiso 1 1 calc R U . . .
C32 C 0.6791(2) 1.0947(2) 0.89348(15) 0.0624(6) Uani 1 1 d . . . . .
H32 H 0.6622 1.1738 0.9188 0.075 Uiso 1 1 calc R U . . .
C19 C 0.1978(3) 0.3734(2) 0.43187(17) 0.0650(6) Uani 1 1 d . . . . .
H19 H 0.2159 0.2933 0.4119 0.078 Uiso 1 1 calc R U . . .
C23 C 0.0278(2) 0.7942(2) 0.49171(18) 0.0674(7) Uani 1 1 d . . . . .
H23A H -0.0309 0.7983 0.5249 0.101 Uiso 1 1 calc R U . . .
H23B H -0.0162 0.7499 0.4323 0.101 Uiso 1 1 calc R U . . .
H23C H 0.0579 0.8750 0.4980 0.101 Uiso 1 1 calc R U . . .
C4 C 0.3344(2) 0.5444(2) 0.92647(15) 0.0632(6) Uani 1 1 d . . . . .
H4A H 0.3944 0.4868 0.9363 0.095 Uiso 1 1 calc R U . . .
H4B H 0.2631 0.5350 0.9475 0.095 Uiso 1 1 calc R U . . .
H4C H 0.3778 0.6254 0.9560 0.095 Uiso 1 1 calc R U . . .
C30 C 0.8208(2) 0.9336(3) 0.89064(17) 0.0682(7) Uani 1 1 d . . . . .
H30 H 0.8991 0.9091 0.9157 0.082 Uiso 1 1 calc R U . . .
C37 C 0.3648(3) 1.1354(2) 0.49404(19) 0.0709(7) Uani 1 1 d . . . . .
H37 H 0.3838 1.1824 0.4638 0.085 Uiso 1 1 calc R U . . .
C6 C 0.1874(2) 0.6173(3) 0.82001(18) 0.0678(7) Uani 1 1 d . . . . .
H6A H 0.2321 0.6975 0.8513 0.102 Uiso 1 1 calc R U . . .
H6B H 0.1182 0.6060 0.8424 0.102 Uiso 1 1 calc R U . . .
H6C H 0.1522 0.6078 0.7604 0.102 Uiso 1 1 calc R U . . .
C31 C 0.7920(3) 1.0514(3) 0.92553(17) 0.0690(7) Uani 1 1 d . . . . .
C5 C 0.2050(2) 0.3959(2) 0.78116(17) 0.0666(6) Uani 1 1 d . . . . .
H5A H 0.1720 0.3844 0.7211 0.100 Uiso 1 1 calc R U . . .
H5B H 0.1338 0.3904 0.8033 0.100 Uiso 1 1 calc R U . . .
H5C H 0.2604 0.3342 0.7889 0.100 Uiso 1 1 calc R U . . .
C38 C 0.3600(3) 1.1894(2) 0.57627(19) 0.0707(7) Uani 1 1 d . . . . .
H38 H 0.3743 1.2736 0.6016 0.085 Uiso 1 1 calc R U . . .
C36 C 0.3411(3) 1.0110(2) 0.45652(17) 0.0674(7) Uani 1 1 d . . . . .
H36 H 0.3429 0.9739 0.4003 0.081 Uiso 1 1 calc R U . . .
C45 C 0.0582(3) 0.9237(3) 0.7727(2) 0.0770(8) Uani 1 1 d . . . . .
H45 H 0.0464 0.8849 0.8096 0.092 Uiso 1 1 calc R U . . .
C14 C 0.8093(3) 0.4282(3) 0.7229(2) 0.0890(10) Uani 1 1 d . . . . .
H14A H 0.7618 0.4040 0.6630 0.133 Uiso 1 1 calc R U . . .
H14B H 0.8821 0.3820 0.7303 0.133 Uiso 1 1 calc R U . . .
H14C H 0.8398 0.5132 0.7443 0.133 Uiso 1 1 calc R U . . .
C42 C 0.0965(3) 1.0385(3) 0.66454(18) 0.0702(7) Uani 1 1 d . . . . .
H42 H 0.1086 1.0788 0.6285 0.084 Uiso 1 1 calc R U . . .
C13 C 0.6814(3) 0.2672(2) 0.7376(2) 0.0825(9) Uani 1 1 d . . . . .
H13A H 0.6271 0.2467 0.7676 0.124 Uiso 1 1 calc R U . . .
H13B H 0.7582 0.2261 0.7454 0.124 Uiso 1 1 calc R U . . .
H13C H 0.6349 0.2425 0.6775 0.124 Uiso 1 1 calc R U . . .
C44 C -0.0256(3) 1.0041(3) 0.7525(2) 0.0875(9) Uani 1 1 d . . . . .
H44 H -0.0953 1.0190 0.7748 0.105 Uiso 1 1 calc R U . . .
C43 C -0.0061(3) 1.0623(3) 0.6995(2) 0.0880(9) Uani 1 1 d . . . . .
H43 H -0.0618 1.1182 0.6866 0.106 Uiso 1 1 calc R U . . .
C12 C 0.7981(3) 0.4445(3) 0.8671(2) 0.0938(10) Uani 1 1 d . . . . .
H12A H 0.8225 0.5307 0.8886 0.141 Uiso 1 1 calc R U . . .
H12B H 0.8748 0.4032 0.8732 0.141 Uiso 1 1 calc R U . . .
H12C H 0.7467 0.4248 0.8991 0.141 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C24 1.399(3) . ?
N1 C22 1.385(3) . ?
N1 C23 1.448(3) . ?
O1 C1 1.376(2) . ?
F1 C31 1.367(3) . ?
N2 H2 0.8600 . ?
N2 C26 1.383(3) . ?
N2 C33 1.376(3) . ?
C16 C24 1.373(3) . ?
C16 C15 1.507(3) . ?
C16 C17 1.437(3) . ?
C9 H9 0.9300 . ?
C9 C8 1.389(3) . ?
C9 C10 1.395(3) . ?
C26 C27 1.370(3) . ?
C26 C25 1.512(3) . ?
C24 C25 1.520(3) . ?
C28 C27 1.443(3) . ?
C28 C33 1.409(3) . ?
C28 C29 1.401(3) . ?
C8 C15 1.534(2) . ?
C8 C7 1.386(3) . ?
C15 H15 0.9800 . ?
C15 C27 1.507(3) . ?
C7 H7 0.9300 . ?
C7 C2 1.389(3) . ?
C2 C1 1.412(3) . ?
C2 C3 1.554(3) . ?
C10 C1 1.415(3) . ?
C10 C11 1.543(3) . ?
C17 C22 1.409(3) . ?
C17 C18 1.397(3) . ?
C25 C40 1.550(3) . ?
C25 C41 1.553(3) . ?
C40 C35 1.390(3) . ?
C40 C39 1.394(3) . ?
C22 C21 1.389(3) . ?
C3 C4 1.537(3) . ?
C3 C6 1.543(3) . ?
C3 C5 1.542(3) . ?
C41 C46 1.385(3) . ?
C41 C42 1.378(3) . ?
C11 C14 1.545(3) . ?
C11 C13 1.533(4) . ?
C11 C12 1.515(4) . ?
C33 C32 1.396(3) . ?
C21 H21 0.9300 . ?
C21 C20 1.375(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.394(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.384(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.385(3) . ?
C46 H46 0.9300 . ?
C46 C45 1.392(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.384(4) . ?
C39 H39 0.9300 . ?
C39 C38 1.392(3) . ?
C32 H32 0.9300 . ?
C32 C31 1.363(4) . ?
C19 H19 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C30 H30 0.9300 . ?
C30 C31 1.389(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.368(4) . ?
C37 C36 1.375(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C38 H38 0.9300 . ?
C36 H36 0.9300 . ?
C45 H45 0.9300 . ?
C45 C44 1.370(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C42 H42 0.9300 . ?
C42 C43 1.393(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C44 H44 0.9300 . ?
C44 C43 1.365(5) . ?
C43 H43 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 N1 C23 129.46(18) . . ?
C22 N1 C24 107.85(16) . . ?
C22 N1 C23 122.56(18) . . ?
C26 N2 H2 125.6 . . ?
C33 N2 H2 125.6 . . ?
C33 N2 C26 108.87(18) . . ?
C24 C16 C15 125.69(18) . . ?
C24 C16 C17 107.16(18) . . ?
C17 C16 C15 127.11(17) . . ?
C8 C9 H9 118.8 . . ?
C8 C9 C10 122.45(18) . . ?
C10 C9 H9 118.8 . . ?
N2 C26 C25 121.82(17) . . ?
C27 C26 N2 109.29(18) . . ?
C27 C26 C25 128.79(19) . . ?
N1 C24 C25 123.26(16) . . ?
C16 C24 N1 109.64(18) . . ?
C16 C24 C25 127.10(18) . . ?
C33 C28 C27 106.18(18) . . ?
C29 C28 C27 135.3(2) . . ?
C29 C28 C33 118.5(2) . . ?
C9 C8 C15 120.80(17) . . ?
C7 C8 C9 118.22(17) . . ?
C7 C8 C15 120.94(17) . . ?
C16 C15 C8 111.92(16) . . ?
C16 C15 H15 108.4 . . ?
C8 C15 H15 108.4 . . ?
C27 C15 C16 108.43(16) . . ?
C27 C15 C8 111.26(16) . . ?
C27 C15 H15 108.4 . . ?
C26 C27 C28 107.32(18) . . ?
C26 C27 C15 124.22(18) . . ?
C28 C27 C15 128.34(17) . . ?
C8 C7 H7 118.4 . . ?
C8 C7 C2 123.11(18) . . ?
C2 C7 H7 118.4 . . ?
C7 C2 C1 116.94(17) . . ?
C7 C2 C3 120.64(17) . . ?
C1 C2 C3 122.39(17) . . ?
C9 C10 C1 117.19(17) . . ?
C9 C10 C11 121.07(17) . . ?
C1 C10 C11 121.73(17) . . ?
C22 C17 C16 106.82(17) . . ?
C18 C17 C16 134.1(2) . . ?
C18 C17 C22 119.0(2) . . ?
C26 C25 C24 105.00(15) . . ?
C26 C25 C40 107.68(16) . . ?
C26 C25 C41 110.61(16) . . ?
C24 C25 C40 111.10(16) . . ?
C24 C25 C41 108.94(16) . . ?
C40 C25 C41 113.20(15) . . ?
C35 C40 C25 121.85(18) . . ?
C35 C40 C39 117.25(19) . . ?
C39 C40 C25 120.73(19) . . ?
O1 C1 C2 122.51(17) . . ?
O1 C1 C10 115.42(17) . . ?
C2 C1 C10 122.07(17) . . ?
N1 C22 C17 108.52(18) . . ?
N1 C22 C21 129.3(2) . . ?
C21 C22 C17 122.2(2) . . ?
C4 C3 C2 112.86(18) . . ?
C4 C3 C6 105.83(19) . . ?
C4 C3 C5 110.61(19) . . ?
C6 C3 C2 111.05(17) . . ?
C5 C3 C2 109.24(18) . . ?
C5 C3 C6 107.1(2) . . ?
C46 C41 C25 118.13(18) . . ?
C42 C41 C25 123.95(19) . . ?
C42 C41 C46 117.8(2) . . ?
C10 C11 C14 110.95(18) . . ?
C13 C11 C10 111.44(19) . . ?
C13 C11 C14 105.6(2) . . ?
C12 C11 C10 110.8(2) . . ?
C12 C11 C14 107.8(2) . . ?
C12 C11 C13 110.1(2) . . ?
N2 C33 C28 108.33(19) . . ?
N2 C33 C32 128.8(2) . . ?
C32 C33 C28 122.9(2) . . ?
C22 C21 H21 121.3 . . ?
C20 C21 C22 117.3(2) . . ?
C20 C21 H21 121.3 . . ?
C40 C35 H35 119.5 . . ?
C40 C35 C36 121.1(2) . . ?
C36 C35 H35 119.5 . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.3(2) . . ?
C30 C29 H29 120.3 . . ?
C17 C18 H18 120.8 . . ?
C19 C18 C17 118.3(2) . . ?
C19 C18 H18 120.8 . . ?
C41 C46 H46 119.4 . . ?
C41 C46 C45 121.2(2) . . ?
C45 C46 H46 119.4 . . ?
C21 C20 H20 119.2 . . ?
C21 C20 C19 121.6(2) . . ?
C19 C20 H20 119.2 . . ?
C40 C39 H39 119.3 . . ?
C38 C39 C40 121.3(2) . . ?
C38 C39 H39 119.3 . . ?
C33 C32 H32 122.2 . . ?
C31 C32 C33 115.7(2) . . ?
C31 C32 H32 122.2 . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.4(2) . . ?
C20 C19 H19 119.3 . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C29 C30 H30 120.3 . . ?
C29 C30 C31 119.4(2) . . ?
C31 C30 H30 120.3 . . ?
C38 C37 H37 120.3 . . ?
C38 C37 C36 119.3(2) . . ?
C36 C37 H37 120.3 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
F1 C31 C30 117.4(2) . . ?
C32 C31 F1 118.4(3) . . ?
C32 C31 C30 124.2(2) . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C39 C38 H38 119.8 . . ?
C37 C38 C39 120.5(2) . . ?
C37 C38 H38 119.8 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.5(2) . . ?
C37 C36 H36 119.7 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 C46 120.0(3) . . ?
C44 C45 H45 120.0 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C41 C42 H42 119.5 . . ?
C41 C42 C43 121.0(3) . . ?
C43 C42 H42 119.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C45 C44 H44 120.2 . . ?
C43 C44 C45 119.5(3) . . ?
C43 C44 H44 120.2 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.5(3) . . ?
C44 C43 H43 119.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C24 C25 C26 171.76(17) . . . . ?
N1 C24 C25 C40 -72.1(2) . . . . ?
N1 C24 C25 C41 53.3(2) . . . . ?
N1 C22 C21 C20 179.7(2) . . . . ?
N2 C26 C27 C28 -1.0(2) . . . . ?
N2 C26 C27 C15 175.23(17) . . . . ?
N2 C26 C25 C24 -173.50(17) . . . . ?
N2 C26 C25 C40 68.0(2) . . . . ?
N2 C26 C25 C41 -56.1(2) . . . . ?
N2 C33 C32 C31 -178.9(2) . . . . ?
C16 C24 C25 C26 -7.6(3) . . . . ?
C16 C24 C25 C40 108.5(2) . . . . ?
C16 C24 C25 C41 -126.1(2) . . . . ?
C16 C15 C27 C26 1.3(2) . . . . ?
C16 C15 C27 C28 176.71(18) . . . . ?
C16 C17 C22 N1 0.8(2) . . . . ?
C16 C17 C22 C21 -177.92(18) . . . . ?
C16 C17 C18 C19 179.7(2) . . . . ?
C9 C8 C15 C16 133.7(2) . . . . ?
C9 C8 C15 C27 -104.8(2) . . . . ?
C9 C8 C7 C2 -0.5(3) . . . . ?
C9 C10 C1 O1 179.08(19) . . . . ?
C9 C10 C1 C2 -1.1(3) . . . . ?
C9 C10 C11 C14 -2.8(3) . . . . ?
C9 C10 C11 C13 -120.1(2) . . . . ?
C9 C10 C11 C12 116.9(3) . . . . ?
C26 N2 C33 C28 0.3(2) . . . . ?
C26 N2 C33 C32 -179.6(2) . . . . ?
C26 C25 C40 C35 106.6(2) . . . . ?
C26 C25 C40 C39 -68.5(2) . . . . ?
C26 C25 C41 C46 -53.5(2) . . . . ?
C26 C25 C41 C42 131.1(2) . . . . ?
C24 N1 C22 C17 -0.3(2) . . . . ?
C24 N1 C22 C21 178.4(2) . . . . ?
C24 C16 C15 C8 124.5(2) . . . . ?
C24 C16 C15 C27 1.4(2) . . . . ?
C24 C16 C17 C22 -1.1(2) . . . . ?
C24 C16 C17 C18 179.0(2) . . . . ?
C24 C25 C40 C35 -7.9(3) . . . . ?
C24 C25 C40 C39 177.04(19) . . . . ?
C24 C25 C41 C46 61.4(2) . . . . ?
C24 C25 C41 C42 -114.0(2) . . . . ?
C28 C33 C32 C31 1.3(3) . . . . ?
C28 C29 C30 C31 -0.9(3) . . . . ?
C8 C9 C10 C1 0.6(3) . . . . ?
C8 C9 C10 C11 -178.16(19) . . . . ?
C8 C15 C27 C26 -122.2(2) . . . . ?
C8 C15 C27 C28 53.2(2) . . . . ?
C8 C7 C2 C1 0.0(3) . . . . ?
C8 C7 C2 C3 -177.92(19) . . . . ?
C15 C16 C24 N1 -176.93(17) . . . . ?
C15 C16 C24 C25 2.5(3) . . . . ?
C15 C16 C17 C22 176.76(17) . . . . ?
C15 C16 C17 C18 -3.2(3) . . . . ?
C15 C8 C7 C2 -178.35(19) . . . . ?
C27 C26 C25 C24 10.7(3) . . . . ?
C27 C26 C25 C40 -107.8(2) . . . . ?
C27 C26 C25 C41 128.1(2) . . . . ?
C27 C28 C33 N2 -0.9(2) . . . . ?
C27 C28 C33 C32 179.0(2) . . . . ?
C27 C28 C29 C30 -179.5(2) . . . . ?
C7 C8 C15 C16 -48.5(2) . . . . ?
C7 C8 C15 C27 73.0(2) . . . . ?
C7 C2 C1 O1 -179.42(19) . . . . ?
C7 C2 C1 C10 0.8(3) . . . . ?
C7 C2 C3 C4 -128.0(2) . . . . ?
C7 C2 C3 C6 -9.3(3) . . . . ?
C7 C2 C3 C5 108.5(2) . . . . ?
C10 C9 C8 C15 177.99(18) . . . . ?
C10 C9 C8 C7 0.1(3) . . . . ?
C17 C16 C24 N1 1.0(2) . . . . ?
C17 C16 C24 C25 -179.62(17) . . . . ?
C17 C16 C15 C8 -52.9(2) . . . . ?
C17 C16 C15 C27 -176.05(17) . . . . ?
C17 C22 C21 C20 -1.8(3) . . . . ?
C17 C18 C19 C20 -1.7(4) . . . . ?
C25 C26 C27 C28 175.23(18) . . . . ?
C25 C26 C27 C15 -8.5(3) . . . . ?
C25 C40 C35 C36 -176.1(2) . . . . ?
C25 C40 C39 C38 176.4(2) . . . . ?
C25 C41 C46 C45 -173.9(2) . . . . ?
C25 C41 C42 C43 173.9(3) . . . . ?
C40 C25 C41 C46 -174.48(19) . . . . ?
C40 C25 C41 C42 10.1(3) . . . . ?
C40 C35 C36 C37 0.8(4) . . . . ?
C40 C39 C38 C37 -1.2(4) . . . . ?
C1 C2 C3 C4 54.2(3) . . . . ?
C1 C2 C3 C6 172.8(2) . . . . ?
C1 C2 C3 C5 -69.3(3) . . . . ?
C1 C10 C11 C14 178.5(2) . . . . ?
C1 C10 C11 C13 61.1(3) . . . . ?
C1 C10 C11 C12 -61.8(3) . . . . ?
C22 N1 C24 C16 -0.5(2) . . . . ?
C22 N1 C24 C25 -179.90(16) . . . . ?
C22 C17 C18 C19 -0.2(3) . . . . ?
C22 C21 C20 C19 -0.2(4) . . . . ?
C3 C2 C1 O1 -1.5(3) . . . . ?
C3 C2 C1 C10 178.71(19) . . . . ?
C41 C25 C40 C35 -130.8(2) . . . . ?
C41 C25 C40 C39 54.1(3) . . . . ?
C41 C46 C45 C44 -0.4(4) . . . . ?
C41 C42 C43 C44 0.0(5) . . . . ?
C11 C10 C1 O1 -2.1(3) . . . . ?
C11 C10 C1 C2 177.7(2) . . . . ?
C33 N2 C26 C27 0.5(2) . . . . ?
C33 N2 C26 C25 -176.07(18) . . . . ?
C33 C28 C27 C26 1.1(2) . . . . ?
C33 C28 C27 C15 -174.88(18) . . . . ?
C33 C28 C29 C30 1.3(3) . . . . ?
C33 C32 C31 F1 179.2(2) . . . . ?
C33 C32 C31 C30 -0.8(4) . . . . ?
C21 C20 C19 C18 2.0(4) . . . . ?
C35 C40 C39 C38 1.1(4) . . . . ?
C29 C28 C27 C26 -178.2(2) . . . . ?
C29 C28 C27 C15 5.8(4) . . . . ?
C29 C28 C33 N2 178.57(19) . . . . ?
C29 C28 C33 C32 -1.5(3) . . . . ?
C29 C30 C31 F1 -179.4(2) . . . . ?
C29 C30 C31 C32 0.7(4) . . . . ?
C18 C17 C22 N1 -179.22(17) . . . . ?
C18 C17 C22 C21 2.0(3) . . . . ?
C46 C41 C42 C43 -1.5(4) . . . . ?
C46 C45 C44 C43 -1.1(5) . . . . ?
C39 C40 C35 C36 -0.9(3) . . . . ?
C23 N1 C24 C16 -176.3(2) . . . . ?
C23 N1 C24 C25 4.3(3) . . . . ?
C23 N1 C22 C17 175.9(2) . . . . ?
C23 N1 C22 C21 -5.5(3) . . . . ?
C38 C37 C36 C35 -1.0(4) . . . . ?
C36 C37 C38 C39 1.2(4) . . . . ?
C45 C44 C43 C42 1.3(5) . . . . ?
C42 C41 C46 C45 1.8(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.345 0.155 1.000 380.0 70.9 ?
2 0.423 0.666 0.439 9.9 0.0 ?
3 0.577 0.334 0.561 9.9 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.320
_oxdiff_exptl_absorpt_empirical_full_min 0.824
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xxgs-78_rt
_database_code_depnum_ccdc_archive 'CCDC 2194168'
loop_
_audit_author_name
_audit_author_address
'Gurdeep Singh'
;Indian institute of Science Education and Research Mohali
India
;
_audit_update_record             
;
2022-08-02 deposited with the CCDC.	2023-02-28 downloaded from the CCDC.
;
_audit_creation_date             2022-07-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H40 N O S'
_chemical_formula_sum            'C42 H43 Cl2 N O S'
_chemical_formula_weight         680.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         C42H42Cl2N1O1S1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2987(4)
_cell_length_b                   12.1896(5)
_cell_length_c                   17.6436(8)
_cell_angle_alpha                109.223(4)
_cell_angle_beta                 90.262(4)
_cell_angle_gamma                104.830(4)
_cell_volume                     1816.78(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3732
_cell_measurement_temperature    298.0(1)
_cell_measurement_theta_max      22.9750
_cell_measurement_theta_min      2.9430
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.974
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25964
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.054
_diffrn_reflns_theta_min         2.457
_diffrn_ambient_temperature      298.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30   15.00    --   29.89  54.00 -90.00  624
  2  ω    -69.00 118.20   0.30   15.00    --   29.89  54.00   0.00  624
  3  ω    -69.00 118.20   0.30   15.00    --   29.89  54.00   0.00  624
  4  ω    -69.00 118.20   0.30   15.00    --   29.89  54.00 150.00  624
  5  ω    -69.00  54.00   0.30   15.00    --   29.89  54.00  60.00  410
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0062293000
_diffrn_orient_matrix_UB_12      -0.0624508000
_diffrn_orient_matrix_UB_13      -0.0185289000
_diffrn_orient_matrix_UB_21      0.0601547000
_diffrn_orient_matrix_UB_22      0.0138839000
_diffrn_orient_matrix_UB_23      -0.0228813000
_diffrn_orient_matrix_UB_31      0.0512700000
_diffrn_orient_matrix_UB_32      0.0031294000
_diffrn_orient_matrix_UB_33      0.0310345000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4714
_reflns_number_total             6428
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         6428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0575
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1020P)²+0.2820P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1808
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C7(H7), C41(H41), C24(H24), C35(H35), C31(H31), C37(H37), C38(H38),
 C40(H40), C39(H39), C32(H32), C25(H25), C27(H27), C34(H34), C17(H17), C26(H26),
  C18(H18), C33(H33)
2.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C6(H6A,H6B,H6C), C14(H14A,H14B,H14C), C12(H12A,H12B,
 H12C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.74281(7) 0.69017(5) 0.97489(3) 0.0578(2) Uani 1 1 d . . . . .
O1 O 0.8071(2) 0.97466(16) 0.60921(12) 0.0787(6) Uani 1 1 d . . . . .
N1 N 0.7249(2) 0.33574(15) 0.69559(10) 0.0459(4) Uani 1 1 d . . . . .
C22 C 0.8614(2) 0.52848(18) 0.72219(12) 0.0407(4) Uani 1 1 d . . . . .
C21 C 0.7542(2) 0.45410(17) 0.74971(12) 0.0400(4) Uani 1 1 d . . . . .
C23 C 0.9047(2) 0.45466(19) 0.64945(12) 0.0438(5) Uani 1 1 d . . . . .
C20 C 0.6827(2) 0.48963(18) 0.82796(12) 0.0411(4) Uani 1 1 d . . . . .
C8 C 0.8953(2) 0.74169(18) 0.71969(12) 0.0439(5) Uani 1 1 d . . . . .
C30 C 0.7089(2) 0.40869(18) 0.87637(12) 0.0438(5) Uani 1 1 d . . . . .
C36 C 0.5162(2) 0.48212(18) 0.81264(12) 0.0437(5) Uani 1 1 d . . . . .
C9 C 1.0011(2) 0.84987(19) 0.72785(13) 0.0482(5) Uani 1 1 d . . . . .
H9 H 1.0926 0.8679 0.7571 0.058 Uiso 1 1 calc R U . . .
C15 C 0.9271(2) 0.66125(18) 0.76505(12) 0.0441(5) Uani 1 1 d . . . . .
H15 H 1.0359 0.6757 0.7715 0.053 Uiso 1 1 calc R U . . .
C16 C 0.8757(2) 0.69624(18) 0.84876(12) 0.0454(5) Uani 1 1 d . . . . .
C7 C 0.7598(2) 0.71493(18) 0.67489(12) 0.0461(5) Uani 1 1 d . . . . .
H7 H 0.6882 0.6432 0.6697 0.055 Uiso 1 1 calc R U . . .
C2 C 0.7268(2) 0.79121(19) 0.63738(13) 0.0478(5) Uani 1 1 d . . . . .
C19 C 0.7684(2) 0.62053(18) 0.87490(12) 0.0432(5) Uani 1 1 d . . . . .
C1 C 0.8383(3) 0.89952(19) 0.64771(14) 0.0518(5) Uani 1 1 d . . . . .
C41 C 0.4513(2) 0.4583(2) 0.73554(13) 0.0507(5) Uani 1 1 d . . . . .
H41 H 0.5084 0.4439 0.6920 0.061 Uiso 1 1 calc R U . . .
C10 C 0.9754(3) 0.93214(19) 0.69395(13) 0.0504(5) Uani 1 1 d . . . . .
C28 C 0.8171(2) 0.33514(19) 0.63461(12) 0.0458(5) Uani 1 1 d . . . . .
C24 C 1.0134(3) 0.4777(2) 0.59724(13) 0.0544(6) Uani 1 1 d . . . . .
H24 H 1.0724 0.5557 0.6060 0.065 Uiso 1 1 calc R U . . .
C35 C 0.5963(3) 0.3258(2) 0.89519(14) 0.0559(6) Uani 1 1 d . . . . .
H35 H 0.4971 0.3193 0.8812 0.067 Uiso 1 1 calc R U . . .
C31 C 0.8559(2) 0.4166(2) 0.89868(13) 0.0518(5) Uani 1 1 d . . . . .
H31 H 0.9332 0.4726 0.8872 0.062 Uiso 1 1 calc R U . . .
C37 C 0.4268(3) 0.5044(2) 0.87613(14) 0.0557(6) Uani 1 1 d . . . . .
H37 H 0.4671 0.5210 0.9283 0.067 Uiso 1 1 calc R U . . .
C38 C 0.2789(3) 0.5022(2) 0.86287(16) 0.0618(6) Uani 1 1 d . . . . .
H38 H 0.2212 0.5177 0.9061 0.074 Uiso 1 1 calc R U . . .
C40 C 0.3034(3) 0.4558(2) 0.72255(15) 0.0610(6) Uani 1 1 d . . . . .
H40 H 0.2624 0.4395 0.6705 0.073 Uiso 1 1 calc R U . . .
C39 C 0.2168(3) 0.4770(2) 0.78564(16) 0.0610(6) Uani 1 1 d . . . . .
H39 H 0.1172 0.4746 0.7766 0.073 Uiso 1 1 calc R U . . .
C32 C 0.8900(3) 0.3436(2) 0.93745(15) 0.0608(6) Uani 1 1 d . . . . .
H32 H 0.9892 0.3501 0.9513 0.073 Uiso 1 1 calc R U . . .
C29 C 0.6155(3) 0.2277(2) 0.69835(15) 0.0606(6) Uani 1 1 d . . . . .
H29A H 0.6599 0.1908 0.7291 0.091 Uiso 1 1 calc R U . . .
H29B H 0.5842 0.1718 0.6445 0.091 Uiso 1 1 calc R U . . .
H29C H 0.5305 0.2494 0.7232 0.091 Uiso 1 1 calc R U . . .
C3 C 0.5755(3) 0.7594(2) 0.58740(14) 0.0571(6) Uani 1 1 d . . . . .
C25 C 1.0303(3) 0.3822(3) 0.53302(15) 0.0637(7) Uani 1 1 d . . . . .
H25 H 1.1026 0.3960 0.4985 0.076 Uiso 1 1 calc R U . . .
C27 C 0.8330(3) 0.2396(2) 0.56815(14) 0.0596(6) Uani 1 1 d . . . . .
H27 H 0.7729 0.1614 0.5575 0.072 Uiso 1 1 calc R U . . .
C11 C 1.0915(3) 1.0564(2) 0.71053(16) 0.0634(7) Uani 1 1 d . . . . .
C34 C 0.6285(3) 0.2521(2) 0.93457(16) 0.0687(7) Uani 1 1 d . . . . .
H34 H 0.5512 0.1970 0.9469 0.082 Uiso 1 1 calc R U . . .
C17 C 0.9362(3) 0.8111(2) 0.91073(15) 0.0616(6) Uani 1 1 d . . . . .
H17 H 1.0098 0.8736 0.9033 0.074 Uiso 1 1 calc R U . . .
C26 C 0.9414(3) 0.2657(3) 0.51870(15) 0.0696(7) Uani 1 1 d . . . . .
H26 H 0.9553 0.2033 0.4745 0.083 Uiso 1 1 calc R U . . .
C18 C 0.8750(3) 0.8190(2) 0.98091(15) 0.0660(7) Uani 1 1 d . . . . .
H18 H 0.9021 0.8871 1.0272 0.079 Uiso 1 1 calc R U . . .
C33 C 0.7760(3) 0.2608(2) 0.95561(16) 0.0705(7) Uani 1 1 d . . . . .
H33 H 0.7981 0.2113 0.9817 0.085 Uiso 1 1 calc R U . . .
C6 C 0.4693(3) 0.6418(3) 0.59073(18) 0.0754(8) Uani 1 1 d . . . . .
H6A H 0.5151 0.5769 0.5705 0.113 Uiso 1 1 calc R U . . .
H6B H 0.3774 0.6234 0.5583 0.113 Uiso 1 1 calc R U . . .
H6C H 0.4490 0.6515 0.6455 0.113 Uiso 1 1 calc R U . . .
C14 C 1.2280(4) 1.0704(3) 0.7657(2) 0.0891(10) Uani 1 1 d . . . . .
H14A H 1.1962 1.0614 0.8155 0.134 Uiso 1 1 calc R U . . .
H14B H 1.2959 1.1490 0.7765 0.134 Uiso 1 1 calc R U . . .
H14C H 1.2773 1.0097 0.7395 0.134 Uiso 1 1 calc R U . . .
C12 C 1.1510(4) 1.0731(3) 0.6325(2) 0.0924(10) Uani 1 1 d . . . . .
H12A H 1.2078 1.0165 0.6098 0.139 Uiso 1 1 calc R U . . .
H12B H 1.2139 1.1538 0.6447 0.139 Uiso 1 1 calc R U . . .
H12C H 1.0685 1.0593 0.5945 0.139 Uiso 1 1 calc R U . . .
C5 C 0.4930(3) 0.8577(3) 0.6207(2) 0.0849(9) Uani 1 1 d . . . . .
H5A H 0.4825 0.8710 0.6769 0.127 Uiso 1 1 calc R U . . .
H5B H 0.3959 0.8320 0.5917 0.127 Uiso 1 1 calc R U . . .
H5C H 0.5493 0.9315 0.6143 0.127 Uiso 1 1 calc R U . . .
C4 C 0.6000(4) 0.7404(3) 0.49815(17) 0.0852(9) Uani 1 1 d . . . . .
H4A H 0.6621 0.8137 0.4936 0.128 Uiso 1 1 calc R U . . .
H4B H 0.5053 0.7187 0.4674 0.128 Uiso 1 1 calc R U . . .
H4C H 0.6479 0.6768 0.4778 0.128 Uiso 1 1 calc R U . . .
C13 C 1.0180(4) 1.1577(3) 0.7547(2) 0.1028(11) Uani 1 1 d . . . . .
H13A H 0.9397 1.1579 0.7191 0.154 Uiso 1 1 calc R U . . .
H13B H 1.0919 1.2344 0.7709 0.154 Uiso 1 1 calc R U . . .
H13C H 0.9768 1.1436 0.8015 0.154 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C19 1.735(2) . ?
S1 C18 1.700(3) . ?
O1 C1 1.389(3) . ?
N1 C21 1.399(3) . ?
N1 C28 1.378(3) . ?
N1 C29 1.459(3) . ?
C22 C21 1.372(3) . ?
C22 C23 1.431(3) . ?
C22 C15 1.499(3) . ?
C21 C20 1.516(3) . ?
C23 C28 1.412(3) . ?
C23 C24 1.408(3) . ?
C20 C30 1.562(3) . ?
C20 C36 1.544(3) . ?
C20 C19 1.530(3) . ?
C8 C9 1.392(3) . ?
C8 C15 1.534(3) . ?
C8 C7 1.389(3) . ?
C30 C35 1.382(3) . ?
C30 C31 1.391(3) . ?
C36 C41 1.394(3) . ?
C36 C37 1.394(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.392(3) . ?
C15 H15 0.9800 . ?
C15 C16 1.513(3) . ?
C16 C19 1.368(3) . ?
C16 C17 1.434(3) . ?
C7 H7 0.9300 . ?
C7 C2 1.395(3) . ?
C2 C1 1.411(3) . ?
C2 C3 1.546(3) . ?
C1 C10 1.402(3) . ?
C41 H41 0.9300 . ?
C41 C40 1.384(3) . ?
C10 C11 1.553(3) . ?
C28 C27 1.394(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.374(3) . ?
C35 H35 0.9300 . ?
C35 C34 1.387(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.379(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.386(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.383(3) . ?
C40 H40 0.9300 . ?
C40 C39 1.371(3) . ?
C39 H39 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.384(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C3 C6 1.538(3) . ?
C3 C5 1.544(4) . ?
C3 C4 1.541(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.388(4) . ?
C27 H27 0.9300 . ?
C27 C26 1.380(4) . ?
C11 C14 1.535(4) . ?
C11 C12 1.541(4) . ?
C11 C13 1.550(4) . ?
C34 H34 0.9300 . ?
C34 C33 1.388(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.350(4) . ?
C26 H26 0.9300 . ?
C18 H18 0.9300 . ?
C33 H33 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 S1 C19 92.03(11) . . ?
C21 N1 C29 128.42(18) . . ?
C28 N1 C21 108.43(17) . . ?
C28 N1 C29 123.14(18) . . ?
C21 C22 C23 107.50(18) . . ?
C21 C22 C15 125.18(18) . . ?
C23 C22 C15 127.18(18) . . ?
N1 C21 C20 124.02(17) . . ?
C22 C21 N1 109.05(17) . . ?
C22 C21 C20 126.85(18) . . ?
C28 C23 C22 106.81(17) . . ?
C24 C23 C22 133.8(2) . . ?
C24 C23 C28 119.4(2) . . ?
C21 C20 C30 107.77(16) . . ?
C21 C20 C36 111.59(16) . . ?
C21 C20 C19 106.05(16) . . ?
C36 C20 C30 113.44(16) . . ?
C19 C20 C30 108.41(16) . . ?
C19 C20 C36 109.27(16) . . ?
C9 C8 C15 119.28(19) . . ?
C7 C8 C9 118.17(19) . . ?
C7 C8 C15 122.39(18) . . ?
C35 C30 C20 124.40(19) . . ?
C35 C30 C31 117.9(2) . . ?
C31 C30 C20 117.67(18) . . ?
C41 C36 C20 121.43(18) . . ?
C41 C36 C37 117.4(2) . . ?
C37 C36 C20 121.11(18) . . ?
C8 C9 H9 118.7 . . ?
C10 C9 C8 122.6(2) . . ?
C10 C9 H9 118.7 . . ?
C22 C15 C8 114.54(17) . . ?
C22 C15 H15 107.2 . . ?
C22 C15 C16 109.32(17) . . ?
C8 C15 H15 107.2 . . ?
C16 C15 C8 111.06(16) . . ?
C16 C15 H15 107.2 . . ?
C19 C16 C15 123.83(19) . . ?
C19 C16 C17 112.0(2) . . ?
C17 C16 C15 124.1(2) . . ?
C8 C7 H7 118.6 . . ?
C8 C7 C2 122.70(19) . . ?
C2 C7 H7 118.6 . . ?
C7 C2 C1 116.6(2) . . ?
C7 C2 C3 121.87(19) . . ?
C1 C2 C3 121.54(19) . . ?
C20 C19 S1 121.46(15) . . ?
C16 C19 S1 110.82(16) . . ?
C16 C19 C20 127.66(18) . . ?
O1 C1 C2 116.8(2) . . ?
O1 C1 C10 120.3(2) . . ?
C10 C1 C2 122.94(19) . . ?
C36 C41 H41 119.4 . . ?
C40 C41 C36 121.2(2) . . ?
C40 C41 H41 119.4 . . ?
C9 C10 C1 116.91(19) . . ?
C9 C10 C11 120.8(2) . . ?
C1 C10 C11 122.2(2) . . ?
N1 C28 C23 108.19(18) . . ?
N1 C28 C27 130.3(2) . . ?
C27 C28 C23 121.5(2) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 C23 118.5(2) . . ?
C25 C24 H24 120.7 . . ?
C30 C35 H35 119.4 . . ?
C30 C35 C34 121.2(2) . . ?
C34 C35 H35 119.4 . . ?
C30 C31 H31 119.1 . . ?
C32 C31 C30 121.7(2) . . ?
C32 C31 H31 119.1 . . ?
C36 C37 H37 119.4 . . ?
C38 C37 C36 121.2(2) . . ?
C38 C37 H37 119.4 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.2(2) . . ?
C39 C38 H38 119.9 . . ?
C41 C40 H40 119.7 . . ?
C39 C40 C41 120.6(2) . . ?
C39 C40 H40 119.7 . . ?
C38 C39 H39 120.3 . . ?
C40 C39 C38 119.3(2) . . ?
C40 C39 H39 120.3 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.7(2) . . ?
C33 C32 H32 120.1 . . ?
N1 C29 H29A 109.5 . . ?
N1 C29 H29B 109.5 . . ?
N1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C6 C3 C2 111.37(18) . . ?
C6 C3 C5 105.8(2) . . ?
C6 C3 C4 107.3(2) . . ?
C5 C3 C2 111.5(2) . . ?
C4 C3 C2 110.1(2) . . ?
C4 C3 C5 110.5(2) . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.2(2) . . ?
C26 C25 H25 119.4 . . ?
C28 C27 H27 121.3 . . ?
C26 C27 C28 117.4(2) . . ?
C26 C27 H27 121.3 . . ?
C14 C11 C10 111.3(2) . . ?
C14 C11 C12 106.5(2) . . ?
C14 C11 C13 107.4(3) . . ?
C12 C11 C10 112.2(2) . . ?
C12 C11 C13 110.6(2) . . ?
C13 C11 C10 108.7(2) . . ?
C35 C34 H34 120.0 . . ?
C35 C34 C33 120.0(2) . . ?
C33 C34 H34 120.0 . . ?
C16 C17 H17 123.6 . . ?
C18 C17 C16 112.9(2) . . ?
C18 C17 H17 123.6 . . ?
C25 C26 H26 119.0 . . ?
C27 C26 C25 122.0(2) . . ?
C27 C26 H26 119.0 . . ?
S1 C18 H18 123.9 . . ?
C17 C18 S1 112.25(19) . . ?
C17 C18 H18 123.9 . . ?
C32 C33 C34 119.5(2) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C10 C9 -177.3(2) . . . . ?
O1 C1 C10 C11 5.4(3) . . . . ?
N1 C21 C20 C30 53.2(2) . . . . ?
N1 C21 C20 C36 -72.0(2) . . . . ?
N1 C21 C20 C19 169.10(18) . . . . ?
N1 C28 C27 C26 -176.6(2) . . . . ?
C22 C21 C20 C30 -123.2(2) . . . . ?
C22 C21 C20 C36 111.6(2) . . . . ?
C22 C21 C20 C19 -7.3(3) . . . . ?
C22 C23 C28 N1 -0.2(2) . . . . ?
C22 C23 C28 C27 -179.2(2) . . . . ?
C22 C23 C24 C25 176.9(2) . . . . ?
C22 C15 C16 C19 -9.0(3) . . . . ?
C22 C15 C16 C17 169.2(2) . . . . ?
C21 N1 C28 C23 -0.8(2) . . . . ?
C21 N1 C28 C27 178.1(2) . . . . ?
C21 C22 C23 C28 1.1(2) . . . . ?
C21 C22 C23 C24 -175.9(2) . . . . ?
C21 C22 C15 C8 -116.4(2) . . . . ?
C21 C22 C15 C16 9.0(3) . . . . ?
C21 C20 C30 C35 -115.9(2) . . . . ?
C21 C20 C30 C31 60.9(2) . . . . ?
C21 C20 C36 C41 -6.6(3) . . . . ?
C21 C20 C36 C37 176.33(19) . . . . ?
C21 C20 C19 S1 -169.86(14) . . . . ?
C21 C20 C19 C16 7.2(3) . . . . ?
C23 C22 C21 N1 -1.6(2) . . . . ?
C23 C22 C21 C20 175.21(18) . . . . ?
C23 C22 C15 C8 68.5(3) . . . . ?
C23 C22 C15 C16 -166.17(19) . . . . ?
C23 C28 C27 C26 2.1(3) . . . . ?
C23 C24 C25 C26 0.9(4) . . . . ?
C20 C30 C35 C34 176.4(2) . . . . ?
C20 C30 C31 C32 -176.2(2) . . . . ?
C20 C36 C41 C40 -177.8(2) . . . . ?
C20 C36 C37 C38 177.5(2) . . . . ?
C8 C9 C10 C1 -2.4(3) . . . . ?
C8 C9 C10 C11 174.9(2) . . . . ?
C8 C15 C16 C19 118.4(2) . . . . ?
C8 C15 C16 C17 -63.4(3) . . . . ?
C8 C7 C2 C1 -0.7(3) . . . . ?
C8 C7 C2 C3 179.7(2) . . . . ?
C30 C20 C36 C41 -128.6(2) . . . . ?
C30 C20 C36 C37 54.4(3) . . . . ?
C30 C20 C19 S1 -54.4(2) . . . . ?
C30 C20 C19 C16 122.7(2) . . . . ?
C30 C35 C34 C33 -0.1(4) . . . . ?
C30 C31 C32 C33 -0.6(4) . . . . ?
C36 C20 C30 C35 8.1(3) . . . . ?
C36 C20 C30 C31 -175.03(18) . . . . ?
C36 C20 C19 S1 69.7(2) . . . . ?
C36 C20 C19 C16 -113.2(2) . . . . ?
C36 C41 C40 C39 0.1(4) . . . . ?
C36 C37 C38 C39 0.3(4) . . . . ?
C9 C8 C15 C22 -147.58(19) . . . . ?
C9 C8 C15 C16 88.0(2) . . . . ?
C9 C8 C7 C2 0.7(3) . . . . ?
C9 C10 C11 C14 0.4(3) . . . . ?
C9 C10 C11 C12 119.7(3) . . . . ?
C9 C10 C11 C13 -117.7(3) . . . . ?
C15 C22 C21 N1 -177.57(18) . . . . ?
C15 C22 C21 C20 -0.7(3) . . . . ?
C15 C22 C23 C28 176.98(19) . . . . ?
C15 C22 C23 C24 0.0(4) . . . . ?
C15 C8 C9 C10 -174.70(19) . . . . ?
C15 C8 C7 C2 176.15(19) . . . . ?
C15 C16 C19 S1 178.25(16) . . . . ?
C15 C16 C19 C20 0.9(3) . . . . ?
C15 C16 C17 C18 -178.0(2) . . . . ?
C16 C17 C18 S1 -0.4(3) . . . . ?
C7 C8 C9 C10 0.9(3) . . . . ?
C7 C8 C15 C22 37.0(3) . . . . ?
C7 C8 C15 C16 -87.4(2) . . . . ?
C7 C2 C1 O1 178.80(19) . . . . ?
C7 C2 C1 C10 -1.0(3) . . . . ?
C7 C2 C3 C6 4.0(3) . . . . ?
C7 C2 C3 C5 122.0(2) . . . . ?
C7 C2 C3 C4 -115.0(2) . . . . ?
C2 C1 C10 C9 2.4(3) . . . . ?
C2 C1 C10 C11 -174.8(2) . . . . ?
C19 S1 C18 C17 0.3(2) . . . . ?
C19 C20 C30 C35 129.7(2) . . . . ?
C19 C20 C30 C31 -53.5(2) . . . . ?
C19 C20 C36 C41 110.4(2) . . . . ?
C19 C20 C36 C37 -66.7(2) . . . . ?
C19 C16 C17 C18 0.4(3) . . . . ?
C1 C2 C3 C6 -175.7(2) . . . . ?
C1 C2 C3 C5 -57.7(3) . . . . ?
C1 C2 C3 C4 65.4(3) . . . . ?
C1 C10 C11 C14 177.5(2) . . . . ?
C1 C10 C11 C12 -63.2(3) . . . . ?
C1 C10 C11 C13 59.4(3) . . . . ?
C41 C36 C37 C38 0.4(3) . . . . ?
C41 C40 C39 C38 0.6(4) . . . . ?
C28 N1 C21 C22 1.5(2) . . . . ?
C28 N1 C21 C20 -175.43(17) . . . . ?
C28 C23 C24 C25 0.2(3) . . . . ?
C28 C27 C26 C25 -1.1(4) . . . . ?
C24 C23 C28 N1 177.30(18) . . . . ?
C24 C23 C28 C27 -1.7(3) . . . . ?
C24 C25 C26 C27 -0.4(4) . . . . ?
C35 C30 C31 C32 0.8(3) . . . . ?
C35 C34 C33 C32 0.4(4) . . . . ?
C31 C30 C35 C34 -0.4(4) . . . . ?
C31 C32 C33 C34 0.0(4) . . . . ?
C37 C36 C41 C40 -0.6(3) . . . . ?
C37 C38 C39 C40 -0.8(4) . . . . ?
C29 N1 C21 C22 -177.3(2) . . . . ?
C29 N1 C21 C20 5.7(3) . . . . ?
C29 N1 C28 C23 178.13(19) . . . . ?
C29 N1 C28 C27 -3.0(4) . . . . ?
C3 C2 C1 O1 -1.5(3) . . . . ?
C3 C2 C1 C10 178.7(2) . . . . ?
C17 C16 C19 S1 -0.2(2) . . . . ?
C17 C16 C19 C20 -177.47(19) . . . . ?
C18 S1 C19 C20 177.44(17) . . . . ?
C18 S1 C19 C16 -0.07(18) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.000 0.000 288.7 88.4 ?
2 0.500 1.000 0.500 23.9 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.273
_oxdiff_exptl_absorpt_empirical_full_min 0.863
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xx-gs-61
_database_code_depnum_ccdc_archive 'CCDC 2194169'
loop_
_audit_author_name
_audit_author_address
'Gurdeep Singh'
;Indian institute of Science Education and Research Mohali
India
;
_audit_update_record             
;
2022-08-02 deposited with the CCDC.	2023-02-28 downloaded from the CCDC.
;
_audit_creation_date             2022-07-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H40 N O2 S'
_chemical_formula_sum            'C41 H40 N O2 S'
_chemical_formula_weight         610.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.9175(3)
_cell_length_b                   10.7799(3)
_cell_length_c                   29.2158(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.629(3)
_cell_angle_gamma                90
_cell_volume                     3437.00(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7663
_cell_measurement_temperature    298.01(1)
_cell_measurement_theta_max      29.9090
_cell_measurement_theta_min      2.7710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            50310
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         32.777
_diffrn_reflns_theta_min         2.656
_diffrn_ambient_temperature      298.01(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30   10.00    --   29.89  54.00 -90.00  624
  2  ω    -69.00 118.20   0.30   10.00    --   29.89  54.00 150.00  624
  3  ω    -69.00 -43.80   0.30   10.00    --   29.89  54.00  60.00   84
  4  ω    -69.00 118.20   0.30   10.00    --   29.89  54.00  30.00  624
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0605323000
_diffrn_orient_matrix_UB_12      0.0211587000
_diffrn_orient_matrix_UB_13      0.0048412000
_diffrn_orient_matrix_UB_21      0.0080183000
_diffrn_orient_matrix_UB_22      -0.0476061000
_diffrn_orient_matrix_UB_23      0.0166016000
_diffrn_orient_matrix_UB_31      0.0222976000
_diffrn_orient_matrix_UB_32      -0.0402014000
_diffrn_orient_matrix_UB_33      -0.0170474000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7014
_reflns_number_total             12028
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         12028
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0656
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1086P)²+0.5958P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1800
_refine_ls_wR_factor_ref         0.2239
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C7(H7), C18(H18), C9(H9), C37(H37), C41(H41), C38(H38), C29(H29),
 C39(H39), C40(H40), C22(H22), C28(H28), C21(H21), C31(H31), C35(H35), C32(H32),
  C33(H33), C34(H34)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C14(H14A,H14B,H14C),
 C20(H20A,H20B,H20C), C13(H13A,H13B,H13C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.16141(5) 0.72028(4) 0.69500(2) 0.05906(15) Uani 1 1 d . . . . .
O2 O 0.85312(13) 0.54053(16) 0.60103(5) 0.0727(4) Uani 1 1 d . . . . .
N1 N 0.52689(13) 0.32420(13) 0.71675(5) 0.0507(3) Uani 1 1 d . . . . .
H1 H 0.5258 0.2578 0.7331 0.061 Uiso 1 1 calc R U . . .
O1 O 0.22731(16) 0.59517(15) 0.48327(5) 0.0764(4) Uani 1 1 d . . . . .
C16 C 0.46790(14) 0.50536(13) 0.68491(5) 0.0406(3) Uani 1 1 d . . . . .
C7 C 0.34983(14) 0.49432(14) 0.59569(5) 0.0434(3) Uani 1 1 d . . . . .
H7 H 0.3756 0.4230 0.6111 0.052 Uiso 1 1 calc R U . . .
C36 C 0.25479(14) 0.28060(14) 0.72234(5) 0.0429(3) Uani 1 1 d . . . . .
C8 C 0.35084(14) 0.60588(14) 0.61918(5) 0.0406(3) Uani 1 1 d . . . . .
C25 C 0.31770(14) 0.40068(14) 0.73973(5) 0.0432(3) Uani 1 1 d . . . . .
C17 C 0.58680(14) 0.47430(14) 0.66844(5) 0.0430(3) Uani 1 1 d . . . . .
C24 C 0.43477(14) 0.41281(14) 0.71405(5) 0.0427(3) Uani 1 1 d . . . . .
C27 C 0.27319(15) 0.60687(14) 0.69891(5) 0.0429(3) Uani 1 1 d . . . . .
C15 C 0.38618(14) 0.61152(14) 0.67057(5) 0.0414(3) Uani 1 1 d . . . . .
H15 H 0.4294 0.6896 0.6769 0.050 Uiso 1 1 calc R U . . .
C18 C 0.66725(15) 0.53351(16) 0.63890(5) 0.0478(4) Uani 1 1 d . . . . .
H18 H 0.6463 0.6085 0.6250 0.057 Uiso 1 1 calc R U . . .
C26 C 0.23857(15) 0.51414(14) 0.72808(5) 0.0443(3) Uani 1 1 d . . . . .
C23 C 0.62093(15) 0.36027(16) 0.68887(6) 0.0483(4) Uani 1 1 d . . . . .
C10 C 0.26797(15) 0.71010(15) 0.55098(6) 0.0467(3) Uani 1 1 d . . . . .
C2 C 0.31172(14) 0.48468(15) 0.54984(5) 0.0445(3) Uani 1 1 d . . . . .
C30 C 0.34439(17) 0.40443(16) 0.79208(6) 0.0517(4) Uani 1 1 d . . . . .
C9 C 0.31177(15) 0.71243(14) 0.59625(5) 0.0444(3) Uani 1 1 d . . . . .
H9 H 0.3150 0.7879 0.6117 0.053 Uiso 1 1 calc R U . . .
C37 C 0.27757(16) 0.16609(16) 0.74262(6) 0.0519(4) Uani 1 1 d . . . . .
H37 H 0.3259 0.1616 0.7693 0.062 Uiso 1 1 calc R U . . .
C1 C 0.26927(15) 0.59451(16) 0.52838(5) 0.0484(4) Uani 1 1 d . . . . .
C19 C 0.77869(16) 0.47743(19) 0.63097(6) 0.0554(4) Uani 1 1 d . . . . .
C41 C 0.18294(18) 0.28359(16) 0.68204(6) 0.0538(4) Uani 1 1 d . . . . .
H41 H 0.1672 0.3592 0.6677 0.065 Uiso 1 1 calc R U . . .
C3 C 0.31784(16) 0.35790(16) 0.52523(6) 0.0511(4) Uani 1 1 d . . . . .
C11 C 0.22176(17) 0.82974(17) 0.52744(7) 0.0569(4) Uani 1 1 d . . . . .
C38 C 0.22891(19) 0.05796(17) 0.72346(7) 0.0620(5) Uani 1 1 d . . . . .
H38 H 0.2447 -0.0180 0.7375 0.074 Uiso 1 1 calc R U . . .
C29 C 0.12126(17) 0.53630(17) 0.74676(7) 0.0558(4) Uani 1 1 d . . . . .
H29 H 0.0840 0.4824 0.7669 0.067 Uiso 1 1 calc R U . . .
C39 C 0.15782(19) 0.06270(18) 0.68397(7) 0.0628(5) Uani 1 1 d . . . . .
H39 H 0.1253 -0.0098 0.6714 0.075 Uiso 1 1 calc R U . . .
C40 C 0.1347(2) 0.17580(19) 0.66297(7) 0.0625(5) Uani 1 1 d . . . . .
H40 H 0.0868 0.1794 0.6361 0.075 Uiso 1 1 calc R U . . .
C22 C 0.73279(18) 0.30411(19) 0.68037(7) 0.0611(5) Uani 1 1 d . . . . .
H22 H 0.7543 0.2287 0.6938 0.073 Uiso 1 1 calc R U . . .
C28 C 0.07008(18) 0.64335(18) 0.73218(7) 0.0620(5) Uani 1 1 d . . . . .
H28 H -0.0058 0.6720 0.7412 0.074 Uiso 1 1 calc R U . . .
C21 C 0.81088(18) 0.3645(2) 0.65124(7) 0.0648(5) Uani 1 1 d . . . . .
H21 H 0.8863 0.3291 0.6451 0.078 Uiso 1 1 calc R U . . .
C31 C 0.2628(2) 0.3564(2) 0.82316(7) 0.0677(5) Uani 1 1 d . . . . .
H31 H 0.1937 0.3134 0.8127 0.081 Uiso 1 1 calc R U . . .
C35 C 0.4474(2) 0.4678(2) 0.80896(7) 0.0648(5) Uani 1 1 d . . . . .
H35 H 0.5030 0.5003 0.7886 0.078 Uiso 1 1 calc R U . . .
C6 C 0.3755(2) 0.25784(18) 0.55634(7) 0.0679(5) Uani 1 1 d . . . . .
H6A H 0.4569 0.2826 0.5656 0.102 Uiso 1 1 calc R U . . .
H6B H 0.3789 0.1808 0.5399 0.102 Uiso 1 1 calc R U . . .
H6C H 0.3268 0.2475 0.5829 0.102 Uiso 1 1 calc R U . . .
C5 C 0.3976(2) 0.3652(2) 0.48272(7) 0.0706(5) Uani 1 1 d . . . . .
H5A H 0.3672 0.4296 0.4628 0.106 Uiso 1 1 calc R U . . .
H5B H 0.3946 0.2872 0.4668 0.106 Uiso 1 1 calc R U . . .
H5C H 0.4807 0.3832 0.4920 0.106 Uiso 1 1 calc R U . . .
C4 C 0.1879(2) 0.3140(2) 0.51186(9) 0.0763(6) Uani 1 1 d . . . . .
H4A H 0.1414 0.3035 0.5390 0.114 Uiso 1 1 calc R U . . .
H4B H 0.1923 0.2364 0.4959 0.114 Uiso 1 1 calc R U . . .
H4C H 0.1488 0.3747 0.4923 0.114 Uiso 1 1 calc R U . . .
C32 C 0.2844(3) 0.3726(3) 0.87027(8) 0.0930(9) Uani 1 1 d . . . . .
H32 H 0.2291 0.3409 0.8909 0.112 Uiso 1 1 calc R U . . .
C14 C 0.2202(3) 0.9392(2) 0.56120(10) 0.0934(9) Uani 1 1 d . . . . .
H14A H 0.1735 0.9169 0.5873 0.140 Uiso 1 1 calc R U . . .
H14B H 0.1836 1.0101 0.5464 0.140 Uiso 1 1 calc R U . . .
H14C H 0.3026 0.9588 0.5710 0.140 Uiso 1 1 calc R U . . .
C33 C 0.3868(3) 0.4349(3) 0.88632(8) 0.0997(10) Uani 1 1 d . . . . .
H33 H 0.4011 0.4446 0.9176 0.120 Uiso 1 1 calc R U . . .
C34 C 0.4682(3) 0.4831(3) 0.85570(9) 0.0900(8) Uani 1 1 d . . . . .
H34 H 0.5371 0.5260 0.8664 0.108 Uiso 1 1 calc R U . . .
C20 C 0.9784(2) 0.5101(3) 0.60080(10) 0.0937(8) Uani 1 1 d . . . . .
H20A H 1.0211 0.5697 0.5828 0.141 Uiso 1 1 calc R U . . .
H20B H 0.9882 0.4289 0.5879 0.141 Uiso 1 1 calc R U . . .
H20C H 1.0115 0.5108 0.6316 0.141 Uiso 1 1 calc R U . . .
C13 C 0.0890(2) 0.8128(3) 0.50995(11) 0.0953(9) Uani 1 1 d . . . . .
H13A H 0.0845 0.7436 0.4893 0.143 Uiso 1 1 calc R U . . .
H13B H 0.0623 0.8866 0.4942 0.143 Uiso 1 1 calc R U . . .
H13C H 0.0373 0.7978 0.5354 0.143 Uiso 1 1 calc R U . . .
C12 C 0.3037(3) 0.8648(3) 0.48808(11) 0.1116(11) Uani 1 1 d . . . . .
H12A H 0.3849 0.8820 0.4998 0.167 Uiso 1 1 calc R U . . .
H12B H 0.2713 0.9373 0.4729 0.167 Uiso 1 1 calc R U . . .
H12C H 0.3064 0.7974 0.4667 0.167 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C27 1.7289(16) . ?
S1 C28 1.710(2) . ?
O2 C19 1.389(2) . ?
O2 C20 1.407(3) . ?
N1 H1 0.8600 . ?
N1 C24 1.388(2) . ?
N1 C23 1.384(2) . ?
O1 C1 1.383(2) . ?
C16 C17 1.437(2) . ?
C16 C24 1.367(2) . ?
C16 C15 1.503(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.385(2) . ?
C7 C2 1.395(2) . ?
C36 C25 1.545(2) . ?
C36 C37 1.389(2) . ?
C36 C41 1.396(2) . ?
C8 C15 1.541(2) . ?
C8 C9 1.391(2) . ?
C25 C24 1.506(2) . ?
C25 C26 1.530(2) . ?
C25 C30 1.549(2) . ?
C17 C18 1.403(2) . ?
C17 C23 1.412(2) . ?
C27 C15 1.506(2) . ?
C27 C26 1.374(2) . ?
C15 H15 0.9800 . ?
C18 H18 0.9300 . ?
C18 C19 1.384(2) . ?
C26 C29 1.427(2) . ?
C23 C22 1.392(2) . ?
C10 C9 1.394(2) . ?
C10 C1 1.410(2) . ?
C10 C11 1.540(2) . ?
C2 C1 1.412(2) . ?
C2 C3 1.547(2) . ?
C30 C31 1.390(3) . ?
C30 C35 1.394(3) . ?
C9 H9 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.392(3) . ?
C19 C21 1.394(3) . ?
C41 H41 0.9300 . ?
C41 C40 1.386(3) . ?
C3 C6 1.534(3) . ?
C3 C5 1.539(3) . ?
C3 C4 1.535(3) . ?
C11 C14 1.538(3) . ?
C11 C13 1.534(3) . ?
C11 C12 1.524(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.373(3) . ?
C29 H29 0.9300 . ?
C29 C28 1.346(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.385(3) . ?
C40 H40 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.384(3) . ?
C28 H28 0.9300 . ?
C21 H21 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.401(3) . ?
C35 H35 0.9300 . ?
C35 C34 1.388(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C32 H32 0.9300 . ?
C32 C33 1.375(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C33 H33 0.9300 . ?
C33 C34 1.380(5) . ?
C34 H34 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C28 S1 C27 92.20(8) . . ?
C19 O2 C20 118.36(18) . . ?
C24 N1 H1 125.6 . . ?
C23 N1 H1 125.6 . . ?
C23 N1 C24 108.76(13) . . ?
C17 C16 C15 128.23(13) . . ?
C24 C16 C17 107.22(13) . . ?
C24 C16 C15 124.31(14) . . ?
C8 C7 H7 118.7 . . ?
C8 C7 C2 122.59(14) . . ?
C2 C7 H7 118.7 . . ?
C37 C36 C25 122.14(14) . . ?
C37 C36 C41 118.03(15) . . ?
C41 C36 C25 119.46(13) . . ?
C7 C8 C15 121.04(13) . . ?
C7 C8 C9 118.72(14) . . ?
C9 C8 C15 120.12(13) . . ?
C36 C25 C30 114.58(13) . . ?
C24 C25 C36 106.54(12) . . ?
C24 C25 C26 107.55(12) . . ?
C24 C25 C30 110.55(13) . . ?
C26 C25 C36 110.72(12) . . ?
C26 C25 C30 106.73(13) . . ?
C18 C17 C16 133.44(15) . . ?
C18 C17 C23 119.61(15) . . ?
C23 C17 C16 106.95(14) . . ?
N1 C24 C25 122.40(13) . . ?
C16 C24 N1 109.49(14) . . ?
C16 C24 C25 128.10(14) . . ?
C15 C27 S1 121.86(11) . . ?
C26 C27 S1 110.45(12) . . ?
C26 C27 C15 127.55(14) . . ?
C16 C15 C8 111.82(12) . . ?
C16 C15 C27 108.08(12) . . ?
C16 C15 H15 108.8 . . ?
C8 C15 H15 108.8 . . ?
C27 C15 C8 110.37(12) . . ?
C27 C15 H15 108.8 . . ?
C17 C18 H18 120.9 . . ?
C19 C18 C17 118.23(16) . . ?
C19 C18 H18 120.9 . . ?
C27 C26 C25 123.79(15) . . ?
C27 C26 C29 112.42(15) . . ?
C29 C26 C25 123.78(14) . . ?
N1 C23 C17 107.58(14) . . ?
N1 C23 C22 130.70(16) . . ?
C22 C23 C17 121.71(16) . . ?
C9 C10 C1 116.90(14) . . ?
C9 C10 C11 120.53(15) . . ?
C1 C10 C11 122.57(15) . . ?
C7 C2 C1 116.68(14) . . ?
C7 C2 C3 119.77(14) . . ?
C1 C2 C3 123.55(14) . . ?
C31 C30 C25 121.93(17) . . ?
C31 C30 C35 118.51(18) . . ?
C35 C30 C25 119.28(16) . . ?
C8 C9 C10 122.31(14) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.73(17) . . ?
C38 C37 H37 119.6 . . ?
O1 C1 C10 115.73(15) . . ?
O1 C1 C2 121.54(15) . . ?
C10 C1 C2 122.72(14) . . ?
O2 C19 C21 123.38(17) . . ?
C18 C19 O2 115.10(17) . . ?
C18 C19 C21 121.50(17) . . ?
C36 C41 H41 119.4 . . ?
C40 C41 C36 121.17(16) . . ?
C40 C41 H41 119.4 . . ?
C6 C3 C2 111.60(14) . . ?
C6 C3 C5 106.37(17) . . ?
C6 C3 C4 107.14(17) . . ?
C5 C3 C2 111.29(15) . . ?
C4 C3 C2 109.80(15) . . ?
C4 C3 C5 110.52(17) . . ?
C14 C11 C10 111.42(15) . . ?
C13 C11 C10 110.11(17) . . ?
C13 C11 C14 106.1(2) . . ?
C12 C11 C10 110.68(18) . . ?
C12 C11 C14 108.1(2) . . ?
C12 C11 C13 110.3(2) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.46(17) . . ?
C39 C38 H38 119.8 . . ?
C26 C29 H29 123.5 . . ?
C28 C29 C26 113.05(17) . . ?
C28 C29 H29 123.5 . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.79(18) . . ?
C40 C39 H39 120.1 . . ?
C41 C40 H40 120.1 . . ?
C39 C40 C41 119.81(18) . . ?
C39 C40 H40 120.1 . . ?
C23 C22 H22 121.2 . . ?
C21 C22 C23 117.64(18) . . ?
C21 C22 H22 121.2 . . ?
S1 C28 H28 124.1 . . ?
C29 C28 S1 111.88(14) . . ?
C29 C28 H28 124.1 . . ?
C19 C21 H21 119.3 . . ?
C22 C21 C19 121.30(17) . . ?
C22 C21 H21 119.3 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.1(2) . . ?
C32 C31 H31 119.9 . . ?
C30 C35 H35 119.5 . . ?
C34 C35 C30 120.9(2) . . ?
C34 C35 H35 119.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(3) . . ?
C33 C32 H32 119.7 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.7(2) . . ?
C34 C33 H33 120.2 . . ?
C35 C34 H34 119.9 . . ?
C33 C34 C35 120.2(3) . . ?
C33 C34 H34 119.9 . . ?
O2 C20 H20A 109.5 . . ?
O2 C20 H20B 109.5 . . ?
O2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C27 C15 C16 175.69(11) . . . . ?
S1 C27 C15 C8 -61.74(16) . . . . ?
S1 C27 C26 C25 -179.01(12) . . . . ?
S1 C27 C26 C29 0.22(18) . . . . ?
O2 C19 C21 C22 -179.01(19) . . . . ?
N1 C23 C22 C21 -178.35(19) . . . . ?
C16 C17 C18 C19 178.61(17) . . . . ?
C16 C17 C23 N1 -0.33(18) . . . . ?
C16 C17 C23 C22 -179.43(16) . . . . ?
C7 C8 C15 C16 25.4(2) . . . . ?
C7 C8 C15 C27 -94.93(17) . . . . ?
C7 C8 C9 C10 2.1(2) . . . . ?
C7 C2 C1 O1 -178.87(15) . . . . ?
C7 C2 C1 C10 1.9(2) . . . . ?
C7 C2 C3 C6 -3.5(2) . . . . ?
C7 C2 C3 C5 -122.17(18) . . . . ?
C7 C2 C3 C4 115.15(19) . . . . ?
C36 C25 C24 N1 -60.72(18) . . . . ?
C36 C25 C24 C16 118.00(17) . . . . ?
C36 C25 C26 C27 -115.67(17) . . . . ?
C36 C25 C26 C29 65.2(2) . . . . ?
C36 C25 C30 C31 -38.4(2) . . . . ?
C36 C25 C30 C35 147.70(16) . . . . ?
C36 C37 C38 C39 0.3(3) . . . . ?
C36 C41 C40 C39 -0.1(3) . . . . ?
C8 C7 C2 C1 -2.2(2) . . . . ?
C8 C7 C2 C3 177.59(15) . . . . ?
C25 C36 C37 C38 -173.62(16) . . . . ?
C25 C36 C41 C40 173.74(17) . . . . ?
C25 C26 C29 C28 178.75(17) . . . . ?
C25 C30 C31 C32 -173.61(19) . . . . ?
C25 C30 C35 C34 173.91(19) . . . . ?
C17 C16 C24 N1 -0.19(17) . . . . ?
C17 C16 C24 C25 -179.05(14) . . . . ?
C17 C16 C15 C8 60.2(2) . . . . ?
C17 C16 C15 C27 -178.07(14) . . . . ?
C17 C18 C19 O2 179.36(15) . . . . ?
C17 C18 C19 C21 0.6(3) . . . . ?
C17 C23 C22 C21 0.5(3) . . . . ?
C24 N1 C23 C17 0.22(19) . . . . ?
C24 N1 C23 C22 179.20(19) . . . . ?
C24 C16 C17 C18 -178.68(17) . . . . ?
C24 C16 C17 C23 0.32(17) . . . . ?
C24 C16 C15 C8 -113.45(16) . . . . ?
C24 C16 C15 C27 8.2(2) . . . . ?
C24 C25 C26 C27 0.4(2) . . . . ?
C24 C25 C26 C29 -178.78(16) . . . . ?
C24 C25 C30 C31 -158.80(17) . . . . ?
C24 C25 C30 C35 27.3(2) . . . . ?
C27 S1 C28 C29 -0.33(17) . . . . ?
C27 C26 C29 C28 -0.5(2) . . . . ?
C15 C16 C17 C18 6.8(3) . . . . ?
C15 C16 C17 C23 -174.23(14) . . . . ?
C15 C16 C24 N1 174.64(14) . . . . ?
C15 C16 C24 C25 -4.2(2) . . . . ?
C15 C8 C9 C10 -173.87(14) . . . . ?
C15 C27 C26 C25 5.2(3) . . . . ?
C15 C27 C26 C29 -175.59(15) . . . . ?
C18 C17 C23 N1 178.83(14) . . . . ?
C18 C17 C23 C22 -0.3(3) . . . . ?
C18 C19 C21 C22 -0.3(3) . . . . ?
C26 C25 C24 N1 -179.47(14) . . . . ?
C26 C25 C24 C16 -0.7(2) . . . . ?
C26 C25 C30 C31 84.5(2) . . . . ?
C26 C25 C30 C35 -89.37(19) . . . . ?
C26 C27 C15 C16 -8.9(2) . . . . ?
C26 C27 C15 C8 113.64(17) . . . . ?
C26 C29 C28 S1 0.5(2) . . . . ?
C23 N1 C24 C16 -0.02(19) . . . . ?
C23 N1 C24 C25 178.92(14) . . . . ?
C23 C17 C18 C19 -0.3(2) . . . . ?
C23 C22 C21 C19 -0.2(3) . . . . ?
C2 C7 C8 C15 176.30(14) . . . . ?
C2 C7 C8 C9 0.3(2) . . . . ?
C30 C25 C24 N1 64.36(19) . . . . ?
C30 C25 C24 C16 -116.91(17) . . . . ?
C30 C25 C26 C27 119.02(17) . . . . ?
C30 C25 C26 C29 -60.1(2) . . . . ?
C30 C31 C32 C33 -0.6(4) . . . . ?
C30 C35 C34 C33 0.3(4) . . . . ?
C9 C8 C15 C16 -158.67(14) . . . . ?
C9 C8 C15 C27 80.98(17) . . . . ?
C9 C10 C1 O1 -178.92(15) . . . . ?
C9 C10 C1 C2 0.4(2) . . . . ?
C9 C10 C11 C14 -5.4(3) . . . . ?
C9 C10 C11 C13 -122.9(2) . . . . ?
C9 C10 C11 C12 114.9(2) . . . . ?
C37 C36 C25 C24 89.59(17) . . . . ?
C37 C36 C25 C26 -153.76(15) . . . . ?
C37 C36 C25 C30 -33.0(2) . . . . ?
C37 C36 C41 C40 0.6(3) . . . . ?
C37 C38 C39 C40 0.2(3) . . . . ?
C1 C10 C9 C8 -2.4(2) . . . . ?
C1 C10 C11 C14 175.05(19) . . . . ?
C1 C10 C11 C13 57.6(3) . . . . ?
C1 C10 C11 C12 -64.6(3) . . . . ?
C1 C2 C3 C6 176.31(17) . . . . ?
C1 C2 C3 C5 57.7(2) . . . . ?
C1 C2 C3 C4 -65.0(2) . . . . ?
C41 C36 C25 C24 -83.28(17) . . . . ?
C41 C36 C25 C26 33.4(2) . . . . ?
C41 C36 C25 C30 154.13(16) . . . . ?
C41 C36 C37 C38 -0.7(3) . . . . ?
C3 C2 C1 O1 1.3(3) . . . . ?
C3 C2 C1 C10 -177.95(15) . . . . ?
C11 C10 C9 C8 178.02(16) . . . . ?
C11 C10 C1 O1 0.6(2) . . . . ?
C11 C10 C1 C2 179.90(16) . . . . ?
C38 C39 C40 C41 -0.3(3) . . . . ?
C28 S1 C27 C15 176.15(14) . . . . ?
C28 S1 C27 C26 0.06(14) . . . . ?
C31 C30 C35 C34 -0.2(3) . . . . ?
C31 C32 C33 C34 0.7(4) . . . . ?
C35 C30 C31 C32 0.3(3) . . . . ?
C32 C33 C34 C35 -0.6(4) . . . . ?
C20 O2 C19 C18 162.7(2) . . . . ?
C20 O2 C19 C21 -18.6(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.177
_oxdiff_exptl_absorpt_empirical_full_min 0.900
